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MMsINC code: MMs01180158

Type: Tautomer
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(C(=O)C1CC1CN(C(=O)c1n(cnc1)C)C1CCCCC1)CC

InChI:

InChI=1/C18H27N3O3/c1-3-24-18(23)15-9-13(15)11-21(14-7-5-4-6-8-14)17(22)16-10-19-12-20(16)2/h10,12-15H,3-9,11H2,1-2H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=722.714 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.46611	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.0968586	Sterimol/B1: 3.96815	Sterimol/B2: 4.37097	Sterimol/B3: 4.60581
Sterimol/B4: 5.87729	Sterimol/L: 15.9731

Surface and Volume Properties
Accessible surface: 573.385	Positive charged surface: 424.571	Negative charged surface: 148.813	Volume: 323.875
Hydrophobic surface: 449.666	Hydrophilic surface: 123.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01180157
COMGENEX-ZINC06677664